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	hartrees
Energy at 0K	-116.487559
Energy at 298.15K	-116.490756
HF Energy	-116.353320
Nuclear repulsion energy	63.394878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3322	3182	0.02	159.71	0.13	0.23
2	A₁	3070	2940	62.24	145.92	0.14	0.25
3	A₁	1717	1644	13.53	35.37	0.20	0.33
4	A₁	1507	1443	2.79	15.65	0.30	0.46
5	A₁	1170	1121	0.70	11.30	0.19	0.32
6	A₁	921	882	3.77	8.15	0.65	0.79
7	A₂	1011	968	0.00	11.40	0.75	0.86
8	A₂	848	812	0.00	0.02	0.75	0.86
9	B₁	3145	3012	48.91	101.05	0.75	0.86
10	B₁	1101	1054	1.40	3.05	0.75	0.86
11	B₁	595	570	63.83	1.23	0.75	0.86
12	B₂	3277	3138	0.18	82.01	0.75	0.86
13	B₂	1063	1018	30.92	0.04	0.75	0.86
14	B₂	1029	985	26.16	0.02	0.75	0.86
15	B₂	788	755	12.97	18.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
C2	0.000	0.653	-0.502
C3	0.000	-0.653	-0.502
H4	0.000	1.591	-1.048
H5	0.000	-1.591	-1.048
H6	0.921	0.000	1.466
H7	-0.921	0.000	1.466

	C1	C2	C3	H4	H5	H6	H7
C1		1.5155	1.5155	2.4884	2.4884	1.0992	1.0992
C2	1.5155		1.3054	1.0854	2.3091	2.2689	2.2689
C3	1.5155	1.3054		2.3091	1.0854	2.2689	2.2689
H4	2.4884	1.0854	2.3091		3.1820	3.1143	3.1143
H5	2.4884	2.3091	1.0854	3.1820		3.1143	3.1143
H6	1.0992	2.2689	2.2689	3.1143	3.1143		1.8412
H7	1.0992	2.2689	2.2689	3.1143	3.1143	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.488	C1	C2	H4	145.689
C1	C3	C2	64.488	C1	C3	H5	145.689
C2	C1	C3	51.023	C2	C1	H6	119.548
C2	C1	H7	119.548	C2	C3	H5	149.823
C3	C1	H6	119.548	C3	C1	H7	119.548
C3	C2	H4	149.823	H6	C1	H7	113.754

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.001
2	C	-0.033
3	C	-0.033
4	H	0.007
5	H	0.007
6	H	0.027
7	H	0.027

	x	y	z	Total
	0.000	0.000	-0.501	0.501
CHELPG
AIM
ESP

<r²>	37.319
(<r²>)^1/2	6.109

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)